3-[(3R,4S)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 522263
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(nccc1)OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccnc1OC
• InChI: InChI=1S/C20H32N4O3/c1-22-10-12-23(13-11-22)18-7-9-24(15-16(18)5-4-14-25)20(26)17-6-3-8-21-19(17)27-2/h3,6,8,16,18,25H,4-5,7,9-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: CRDKVKSWVSYTKH-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2-methoxypyridin-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8162234
• LogD (pH = 7.4): -1.1534277
• Log P: 0.29606006
• 摩尔折射率: 106.5979 cm^3
• 极化性: 40.95096 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6